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physics.chem-ph2024
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring
Taewon Kim, Hyunjin Seo, Sungsoo Ahn +1
Predicting the ground-state 3D molecular conformations from 2D molecular graphs is critical in computational chemistry due to its profound impact on molecular properties. Deep lear…
cs.LG2024
AdapTable: Test-Time Adaptation for Tabular Data via Shift-Aware Uncertainty Calibrator and Label Distribution Handler
Changhun Kim, Taewon Kim, Seungyeon Woo +2
In real-world scenarios, tabular data often suffer from distribution shifts that threaten the performance of machine learning models. Despite its prevalence and importance, handlin…
cs.AI2024
Unleashing the Potential of Text-attributed Graphs: Automatic Relation Decomposition via Large Language Models
Hyunjin Seo, Taewon Kim, June Yong Yang +1
Recent advancements in text-attributed graphs (TAGs) have significantly improved the quality of node features by using the textual modeling capabilities of language models. Despite…